2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session

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Author: Mukherjee, Arpita - SRM Institute of Science and Technology

Title: A First Principle study on structural, electronic and magnetic properties of bilayer T-VSe2(001)/Co heterostructureA First Principle study on structural, electronic and magnetic properties of bilayer T-VSe2(001)/Co heterostructure

Abstract: Over the last few years, researchers have been interested in studying the various properties of transition metal dichalcogenides(TMDs). Layered TMDs consist of one TM bonded with two chalcogen atoms forming covalent bond. Vanadium diselenide(VSe2) is a typical example whose bulk is paramagnetic and surprisingly its monolayer seems to be ferromagnetic. In bulk VSe2, Se-V-Se layers are stacked along (001) direction forming trigonal(T) phase crystal[1]. Hence, these 2D structures can reveal distinctive properties compared to that of the bulk counterparts. Here we propose a completely new heterostructure based on VSe2 on cobalt substrate. The properties were studied using DFT and DFT+U approach considering the vanderwaals correction between the layers. Results reveal the antiferromagnetic coupling between VSe2 and Co, thereby reducing the magnetic moment of Co atom. This is a direct consequence of the presence of Co-V hybridization across the interface, which is consistent with the previous result[2]. Bader charge analysis showed a charge transfer between V and Co via Se atom. These findings opens up new path for tuning the electronic properties of VSe2 based nanostructures. Keywords :- TMDs, VSe2, trigonal phase, electronic, hybridization, antiferromagnetic coupling

References :
1.Bayard, M.; Sienko, M. J. Anomalous Electrical and Magnetic Properties of Vanadium Diselenide. J. Solid State Chem. 1976, 19, 325−329.
2.Wen Zhang, Lei Zhang, Ping Kwan Johnny Wong, Jiaren Yuan, Giovanni Vinai, Piero Torelli, Gerrit van der Laan, Yuan Ping Feng, and Andrew T. S. Wee. Magnetic Transition in Monolayer VSe2 via Interface Hybridization. ACS Nano. 2019, 13(8), 8997-9004.

Other authors: Rana Tushar & SRM Institute of Science and Technology